10967/115 - QDB Compounds

QsarDB Repository

Piir, G.; Sild, S.; Roncaglioni, A.; Benfenati, E.; Maran, U. QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects. SAR QSAR Environ. Res. 2010, 21, 7-8, 711-729.

Compound

ID:e602
Name:1,2,4-trichloro-3-methoxy-benzene
Description:
Labels:Validation, 2
CAS:50375-10-5
InChi Code:InChI=1S/C7H5Cl3O/c1-11-7-5(9)3-2-4(8)6(7)10/h2-3H,1H3

Properties

LogBCF: Fish bioconcentration factor as logBCF

ValueSource or prediction
2.53

experimental value

1.9795

Tab2: Multilinear model for diverse chemicals (External validation set 2)

1.9795

Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2)